logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC03132286

 MMsINC code: MMs02380473
Type: Neutral
Formula: C12H16O
SMILES:   OC1c2c(C1)c(C)c(C)c(C)c2C
InChI:   InChI=1/C12H16O/c1-6-7(2)9(4)12-10(8(6)3)5-11(12)13/h11,13H,5H2,1-4H3/t11-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=59.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.259 g/mol  logS: -3.23545  SlogP: 2.60525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078343  Sterimol/B1: 2.65602  Sterimol/B2: 2.71182  Sterimol/B3: 4.04914
  Sterimol/B4: 5.66629  Sterimol/L: 10.661 
 
 Surface and Volume Properties
  Accessible surface: 394.098  Positive charged surface: 211.543  Negative charged surface: 124.397  Volume: 193.75
  Hydrophobic surface: 343.76  Hydrophilic surface: 50.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.